ethyl 1-[2-(2-oxopyrrolidin-1-yl)acetyl]-4-(2-phenylethyl)piperidine-4-carboxylate

• ChemBase编号: 842952
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: N1(C(=O)CCC1)CC(=O)N1CCC(C(=O)OCC)(CC1)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)CN1CCCC1=O)CCc1ccccc1
• InChI: InChI=1S/C22H30N2O4/c1-2-28-21(27)22(11-10-18-7-4-3-5-8-18)12-15-23(16-13-22)20(26)17-24-14-6-9-19(24)25/h3-5,7-8H,2,6,9-17H2,1H3
• InChIKey: GHBINOBGKYPPLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(2-oxopyrrolidin-1-yl)acetyl]-4-(2-phenylethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[2-(2-oxopyrrolidin-1-yl)acetyl]-4-(2-phenylethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(2-oxo-1-pyrrolidinyl)acetyl]-4-(2-phenylethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 19.478643
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9172279
• LogD (pH = 7.4): 1.9172279
• Log P: 1.9172279
• 摩尔折射率: 106.5524 cm^3
• 极化性: 41.52896 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.28
• LOG S: -2.5
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6